U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta3SeI7 by Materials Project
Abstract
Ta3SeI7 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ta3SeI7 sheets oriented in the (0, 0, 1) direction. Ta3+ is bonded to one Se2- and five I1- atoms to form distorted edge-sharing TaSeI5 octahedra. The Ta–Se bond length is 2.55 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.05 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta3+ atoms.
- Publication Date:
- Other Number(s):
- mp-29116
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; I-Se-Ta; Ta3SeI7; crystal structure
- OSTI Identifier:
- 1203256
- DOI:
- https://doi.org/10.17188/1203256
Citation Formats
Materials Data on Ta3SeI7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203256.
Materials Data on Ta3SeI7 by Materials Project. United States. doi:https://doi.org/10.17188/1203256
2020.
"Materials Data on Ta3SeI7 by Materials Project". United States. doi:https://doi.org/10.17188/1203256. https://www.osti.gov/servlets/purl/1203256. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1203256,
title = {Materials Data on Ta3SeI7 by Materials Project},
abstractNote = {Ta3SeI7 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ta3SeI7 sheets oriented in the (0, 0, 1) direction. Ta3+ is bonded to one Se2- and five I1- atoms to form distorted edge-sharing TaSeI5 octahedra. The Ta–Se bond length is 2.55 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.05 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta3+ atoms.},
doi = {10.17188/1203256},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}